(Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium

C27H37N10O2+ — CID 143078397

IUPAC(Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium
SMILESC[C@H]1CN[C@@H](C(=O)NC(N)/[NH+]=N\N)CN1Cc1cccc(-c2ccnc(NCCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C27H36N10O2/c1-18-15-32-24(25(39)34-26(28)35-36-29)17-37(18)16-20-4-2-6-21(14-20)23-11-13-31-27(33-23)30-12-3-5-19-7-9-22(38)10-8-19/h2,4,6-11,13-14,18,24,26,32,38H,3,5,12,15-17,28H2,1H3,(H2,29,35)(H,34,39)(H,30,31,33)/p+1/t18-,24+,26?/m0/s1
InChIKeyHIWRVXHFMUMAPC-SWXGMBTRSA-O
MW533.66 g/mol
LogP-0.18
Rot. Bonds11

About (Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium

(Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium (PubChem CID 143078397) has the molecular formula C27H37N10O2+ and a molecular weight of 533.66 g/mol. Its IUPAC name is (Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium.

Molecular Properties

Compound Name(Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium
PubChem CID143078397
Molecular FormulaC27H37N10O2+
Molecular Weight533.66 g/mol
Exact Mass533.31
IUPAC Name(Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium
SMILESC[C@H]1CN[C@@H](C(=O)NC(N)/[NH+]=N\N)CN1Cc1cccc(-c2ccnc(NCCCc3ccc(O)cc3)n2)c1
InChIInChI=1S/C27H36N10O2/c1-18-15-32-24(25(39)34-26(28)35-36-29)17-37(18)16-20-4-2-6-21(14-20)23-11-13-31-27(33-23)30-12-3-5-19-7-9-22(38)10-8-19/h2,4,6-11,13-14,18,24,26,32,38H,3,5,12,15-17,28H2,1H3,(H2,29,35)(H,34,39)(H,30,31,33)/p+1/t18-,24+,26?/m0/s1
InChIKeyHIWRVXHFMUMAPC-SWXGMBTRSA-O
XLogP-0.18
TPSA180.78 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.66
LogP ≤ 5-0.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze (Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium?
The IUPAC name of (Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium (CID 143078397) is (Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium.
What is the SMILES notation for (Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium?
The canonical SMILES for (Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium is C[C@H]1CN[C@@H](C(=O)NC(N)/[NH+]=N\N)CN1Cc1cccc(-c2ccnc(NCCCc3ccc(O)cc3)n2)c1.
What is the InChIKey of (Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium?
The InChIKey is HIWRVXHFMUMAPC-SWXGMBTRSA-O. The full InChI is InChI=1S/C27H36N10O2/c1-18-15-32-24(25(39)34-26(28)35-36-29)17-37(18)16-20-4-2-6-21(14-20)23-11-13-31-27(33-23)30-12-3-5-19-7-9-22(38)10-8-19/h2,4,6-11,13-14,18,24,26,32,38H,3,5,12,15-17,28H2,1H3,(H2,29,35)(H,34,39)(H,30,31,33)/p+1/t18-,24+,26?/m0/s1.
What are the key properties of (Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium?
(Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium has a molecular weight of 533.66 g/mol, XLogP of -0.18, 11 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[[(2R,5S)-4-[[3-[2-[3-(4-hydroxyphenyl)propylamino]pyrimidin-4-yl]phenyl]methyl]-5-methylpiperazine-2-carbonyl]amino]methyl]-hydrazinylideneazanium is sourced from PubChem (CID 143078397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).